Materials Data on InGe2SbTe5 by Materials Project

Ge2SbInTe5 is MAX Phase-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Ge2SbInTe5 sheet oriented in the (0, 0, 1) direction. In3+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent GeTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent InTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are three shorter (2.92 Å) and three longer (3.15 Å) In–Te bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with three equivalent InTe6 octahedra, edges with three equivalent InTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are three shorter (2.84 Å) and three longer (3.37 Å) Ge–Te bond lengths. In the second Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (2.85 Å) and three longer (3.30 Å) Ge–Te bond lengths. Sb1- is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent InTe6 octahedra, corners with three equivalent GeTe6 octahedra, edges with three equivalent InTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are three shorter (3.02 Å) and three longer (3.18 Å) Sb–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge4+ atoms. In the third Te2- site, Te2- is bonded to three equivalent In3+ and three equivalent Sb1- atoms to form a mixture of corner and edge-sharing TeIn3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. In the fourth Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb1- atoms to form a mixture of corner and edge-sharing TeGe3Sb3 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fifth Te2- site, Te2- is bonded to three equivalent In3+ and three equivalent Ge4+ atoms to form distorted TeIn3Ge3 octahedra that share corners with three equivalent TeIn3Sb3 octahedra and edges with nine TeIn3Ge3 octahedra. The corner-sharing octahedral tilt angles are 6°.